[(3R,4R)-1-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 387077
• 分子式: C17H27ClN4O2
• 平均质量: 354.87488
• 单一同位素质量: 354.1822538
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C17H27ClN4O2/c1-12-15(18)16(20(2)19-12)17(24)22-9-13(14(10-22)11-23)8-21-6-4-3-5-7-21/h13-14,23H,3-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: MHUSRJCJMQJEOC-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0638196
• LogD (pH = 7.4): -1.630871
• Log P: 0.25912628
• 摩尔折射率: 107.1198 cm^3
• 极化性: 36.41035 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.37
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4